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NCID-ZINC04900697

 MMsINC code: MMs02415163
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH2+]1CCCC1c1[nH]ccc1
InChI:   InChI=1/C8H12N2/c1-3-7(9-5-1)8-4-2-6-10-8/h1,3,5,8-10H,2,4,6H2/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.95976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.24951  SlogP: 0.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173061  Sterimol/B1: 2.53122  Sterimol/B2: 2.98958  Sterimol/B3: 3.62023
  Sterimol/B4: 4.20881  Sterimol/L: 10.4674 
 
 Surface and Volume Properties
  Accessible surface: 341.78  Positive charged surface: 256.033  Negative charged surface: 85.7478  Volume: 150.625
  Hydrophobic surface: 240.195  Hydrophilic surface: 101.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02415164
NCID-ZINC04900697